CID 1473086

543739-84-0

Structural Information

Molecular Formula

C₅H₃F₃N₂O₂

SMILES

C1=NNC(=C1C(=O)O)C(F)(F)F

InChI

InChI=1S/C5H3F3N2O2/c6-5(7,8)3-2(4(11)12)1-9-10-3/h1H,(H,9,10)(H,11,12)

InChIKey

VHKMTORCXXPIFI-UHFFFAOYSA-N

Compound name

5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 320
Patents: 180.01466 Da
Monoisotopic Mass: 0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	181.02194	129.7
[M+Na]+	203.00388	139.3
[M-H]-	179.00738	124.8
[M+NH4]+	198.04848	147.4
[M+K]+	218.97782	136.7
[M+H-H2O]+	163.01192	121.5
[M+HCOO]-	225.01286	145.6
[M+CH3COO]-	239.02851	172.6
[M+Na-2H]-	200.98933	133.8
[M]+	180.01411	123.9
[M]-	180.01521	123.9

Literature stripe

literature stripe

Patent stripe

patents stripe